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Cs3In3Au2

Alexandria ALEX

Alex-ID: agm009751691 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs3In3Au2
Alex-ID
agm009751691
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.35
ų
Cell a
9.7730
Å
Cell b
9.7730
Å
Cell c
7.1567
Å
α angle
84.56
°
β angle
84.56
°
γ angle
30.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3In3Au2
Cs
3.00 · 37.5%
In
3.00 · 37.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-18.7650
eV
Raw total energy
-18.7650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
4.5793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_53_spg1

Decomposition

Cs4In2Au7 Cs2In3 CsAu

Computed at

2024-05-09 23:01:13.523600

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009751691).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm009751691
data_agm009751691
_cell_length_a     9.77295
_cell_length_b     9.77295
_cell_length_c     7.15667
_cell_angle_alpha  84.56054
_cell_angle_beta   84.56054
_cell_angle_gamma  30.02233
_cell_volume       340.34855
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.79055 0.79055 0.73217 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Cs3 Cs 0.20945 0.20945 0.26783 1.00000
  In1 In 0.40382 0.40382 0.02620 1.00000
  In2 In 0.59618 0.59618 0.97380 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.86760 0.86760 0.21962 1.00000
  Au2 Au 0.13240 0.13240 0.78038 1.00000
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